(1R,2R,6S,7S)-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 741071
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)Nc2ccc(cc2)OCCc2ncccc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Nc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C23H27N3O2/c27-23(26-14-21-16-4-5-17(13-16)22(21)15-26)25-19-6-8-20(9-7-19)28-12-10-18-3-1-2-11-24-18/h1-3,6-9,11,16-17,21-22H,4-5,10,12-15H2,(H,25,27)/t16-,17+,21-,22+
• InChIKey: OSOHMZCEIVPJSC-NEAWWFDSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-[4-(2-pyridin-2-ylethoxy)phenyl]-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.031318
• LogD (pH = 7.4): 3.2162652
• Log P: 3.219275
• 摩尔折射率: 109.0652 cm^3
• 极化性: 41.864944 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5